LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.99462 3.99462 3.99462 Created orthogonal box = (0 0 0) to (39.9462 39.9462 39.9462) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000451088 secs Initial system volume: 63741.9460982933 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12977.576 -12977.576 -13139.446 -13139.446 313.15 313.15 63741.946 63741.946 2712.4509 2712.4509 1000 -12798.594 -12798.594 -12960.241 -12960.241 312.71677 312.71677 65496.602 65496.602 159.50859 159.50859 Loop time of 75.7745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.048 hours/ns, 13.197 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.27 | 75.27 | 75.27 | 0.0 | 99.33 Neigh | 0.035983 | 0.035983 | 0.035983 | 0.0 | 0.05 Comm | 0.059596 | 0.059596 | 0.059596 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38875 | 0.38875 | 0.38875 | 0.0 | 0.51 Other | | 0.02008 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481166 ave 481166 max 481166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481166 Ave neighs/atom = 120.291 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12798.594 -12798.594 -12960.241 -12960.241 312.71677 312.71677 65496.602 65496.602 159.50859 159.50859 2000 -12814.804 -12814.804 -12972.622 -12972.622 305.30979 305.30979 65491.099 65491.099 -361.32537 -361.32537 Loop time of 73.6226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.174 ns/day, 20.451 hours/ns, 13.583 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.032 | 73.032 | 73.032 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069957 | 0.069957 | 0.069957 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42008 | 0.42008 | 0.42008 | 0.0 | 0.57 Other | | 0.1002 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471714 ave 471714 max 471714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471714 Ave neighs/atom = 117.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12856.037 -12856.037 -12993.757 -12993.757 266.42837 266.42837 65189.736 65189.736 226.41851 226.41851 3000 -12848.951 -12848.951 -12992.274 -12992.274 277.26907 277.26907 65327.536 65327.536 -291.59039 -291.59039 Loop time of 68.1087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.919 hours/ns, 14.682 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.701 | 67.701 | 67.701 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068904 | 0.068904 | 0.068904 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.29881 | 0.29881 | 0.29881 | 0.0 | 0.44 Other | | 0.03986 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480554 ave 480554 max 480554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480554 Ave neighs/atom = 120.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12848.951 -12848.951 -12992.274 -12992.274 277.26907 277.26907 65327.536 65327.536 -291.59039 -291.59039 4000 -12851.785 -12851.785 -12991.526 -12991.526 270.33942 270.33942 65244.316 65244.316 89.649198 89.649198 Loop time of 70.2963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.527 hours/ns, 14.226 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.764 | 69.764 | 69.764 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079547 | 0.079547 | 0.079547 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39316 | 0.39316 | 0.39316 | 0.0 | 0.56 Other | | 0.06001 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 478676 ave 478676 max 478676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478676 Ave neighs/atom = 119.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12851.785 -12851.785 -12991.526 -12991.526 270.33942 270.33942 65244.316 65244.316 89.649198 89.649198 5000 -12852.761 -12852.761 -12993.823 -12993.823 272.89262 272.89262 65281.64 65281.64 -141.81497 -141.81497 Loop time of 62.2865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.387 ns/day, 17.302 hours/ns, 16.055 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMPads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.12 | 62.12 | 62.12 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080187 | 0.080187 | 0.080187 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3013 | 0.3013 | 0.3013 | 0.0 | 0.48 Other | | 0.01993 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481902 ave 481902 max 481902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481902 Ave neighs/atom = 120.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.352770682728, Press = 189.316710821996 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12874.028 -12874.028 -13005.098 -13005.098 253.56338 253.56338 65053.111 65053.111 515.72969 515.72969 6000 -12870.964 -12870.964 -13001.73 -13001.73 252.97477 252.97477 65262.554 65262.554 -556.6922 -556.6922 Loop time of 60.6854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.857 hours/ns, 16.478 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.218 | 60.218 | 60.218 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10938 | 0.10938 | 0.10938 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33775 | 0.33775 | 0.33775 | 0.0 | 0.56 Other | | 0.02014 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 485244 ave 485244 max 485244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 485244 Ave neighs/atom = 121.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.745816614928, Press = 3.54498097958851 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12870.964 -12870.964 -13001.73 -13001.73 252.97477 252.97477 65262.554 65262.554 -556.6922 -556.6922 7000 -12874.575 -12874.575 -13004.503 -13004.503 251.3558 251.3558 65093.264 65093.264 302.73671 302.73671 Loop time of 70.1099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.475 hours/ns, 14.263 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.649 | 69.649 | 69.649 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11962 | 0.11962 | 0.11962 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3213 | 0.3213 | 0.3213 | 0.0 | 0.46 Other | | 0.01968 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogratogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480454 ave 480454 max 480454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480454 Ave neighs/atom = 120.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.061374082098, Press = 15.5857938422626 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12853.788 -12853.788 -12994.761 -12994.761 272.72167 272.72167 65330.983 65330.983 -482.33358 -482.33358 8000 -12846.746 -12846.746 -12991.434 -12991.434 279.90791 279.90791 65214.584 65214.584 352.76336 352.76336 Loop time of 69.1787 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.216 hours/ns, 14.455 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.604 | 68.604 | 68.604 | 0.0 | 99.17 Neigh | 0.05545 | 0.05545 | 0.05545 | 0.0 | 0.08 Comm | 0.059236 | 0.059236 | 0.059236 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38023 | 0.38023 | 0.38023 | 0.0 | 0.55 Other | | 0.07955 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 477454 ave 477454 max 477454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477454 Ave neighs/atom = 119.364 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.247866659429, Press = -14.6864206097267 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12846.746 -12846.746 -12991.434 -12991.434 279.90791 279.90791 65214.584 65214.584 352.76336 352.76336 9000 -12853.477 -12853.477 -12992.436 -12992.436 268.82487 268.82487 65290.281 65290.281 -213.41932 -213.41932 Loop time of 69.1757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.215 hours/ns, 14.456 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.631 | 68.631 | 68.631 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068466 | 0.068466 | 0.068466 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43688 | 0.43688 | 0.43688 | 0.0 | 0.63 Other | | 0.03936 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480356 ave 480356 max 480356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480356 Ave neighs/atom = 120.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.45277498652, Press = 5.53827702849374 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12853.477 -12853.477 -12992.436 -12992.436 268.82487 268.82487 65290.281 65290.281 -213.41932 -213.41932 10000 -12848.865 -12848.865 -12990.613004.738 257.83257 257.83257 65069.177 65069.177 437.14892 437.14892 Loop time of 70.3055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.529 hours/ns, 14.224 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.655 | 69.655 | 69.655 | 0.0 | 99.07 Neigh | 0.033372 | 0.033372 | 0.033372 | 0.0 | 0.05 Comm | 0.1496 | 0.1496 | 0.1496 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.40856 | 0.40856 | 0.40856 | 0.0 | 0.58 Other | | 0.05923 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482566 ave 482566 max 482566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482566 Ave neighs/atom = 120.641 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.43515925895, Press = 1.79311093012521 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12871.462 -12871.462 -13004.738 -13004.738 257.83257 257.83257 65069.177 65069.177 437.14892 437.14892 11000 -12874.985 -12874.985 -13004.169 -13004.169 249.91557 249.91557 65193.582 65193.582 -282.0172 -282.0172 Loop time of 70.3517 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.542 hours/ns, 14.214 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.891 | 69.891 | 69.891 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092404 | 0.092404 | 0.092404 | 0.0 | 0.13 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34905 | 0.34905 | 0.34905 | 0.0 | 0.50 Other | | 0.01935 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484522 ave 484522 max 484522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484522 Ave neighs/atom = 121.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.378982220448, Press = 3.28994181880292 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12874.985 -12874.985 -13004.169 -13004.169 249.91557 249.91557 65193.582 65193.582 -282.0172 -282.0172 12000 -12870.073 -12870.073 -13000.999 -13000.999 253.28591 253.28591 65158.015 65158.015 98.294984 98.294984 Loop time of 78.482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.801 hours/ns, 12.742 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.986 | 77.986 | 77.986 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098373 | 0.098373 | 0.098373 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35789 | 0.35789 | 0.35789 | 0.0 | 0.46 Other | | 0.03919 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482412 ave 482412 max 482412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482412 Ave neighs/atom = 120.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.379787930632, Press = 3.77686928996663 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12870.073 -12870.073 -13000.999 -13000.999 253.28591 253.28591 65158.015 65158.015 98.294984 98.294984 13000 -12871.345 -12871.345 -13001.169 -13001.169 251.15211 251.15211 65155.436 65155.436 91.763824 91.763824 Loop time of 76.5766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.271 hours/ns, 13.059 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.98 | 75.98 | 75.98 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098214 | 0.098214 | 0.098214 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.45849 | 0.45849 | 0.45849 | 0.0 | 0.60 Other | | 0.03942 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482310 ave 482310 max 482310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482310 Ave neighs/atom = 120.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.324116941634, Press = 1.44319041813588 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12871.345 -12871.345 -13001.169 -13001.169 251.15211 251.15211 65155.436 65155.436 91.763824 91.763824 14000 -12871.997 -12871.997 -13005.439 -13005.439 258.15348 258.15348 65154.46 65154.46 16.416707 16.416707 Loop time of 72.7154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.199 hours/ns, 13.752 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.1 | 72.1 | 72.1 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16893 | 0.16893 | 0.16893 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3074 | 0.3074 | 0.3074 | 0.0 | 0.42 Other | | 0.1394 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482972 ave 482972 max 482972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482972 Ave neighs/atom = 120.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.510418795292, Press = 3.05316859322047 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12871.997 -12871.997 -13005.439 -13005.439 258.15348 258.15348 65154.46 65154.46 16.416707 16.416707 15000 -12874.775 -12874.775 -13004.087 -13004.087 250.16424 250.16424 65129.136 65129.136 131.83445 131.83445 Loop time of 78.5283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.813 hours/ns, 12.734 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.013 | 78.013 | 78.013 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058093 | 0.058093 | 0.058093 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37749 | 0.37749 | 0.37749 | 0.0 | 0.48 Other | | 0.07927 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483542 ave 483542 max 483542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483542 Ave neighs/atom = 120.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.367463635303, Press = 1.14867220841962 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12874.775 -12874.775 -13004.087 -13004.087 250.16424 250.16424 65129.136 65129.136 131.83445 131.83445 16000 -12870.679 -12870.679 -13001.842 -13001.842 253.74375 253.74375 65222.027 65222.027 -301.12031 -301.12031 Loop time of 87.6058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.335 hours/ns, 11.415 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.008 | 87.008 | 87.008 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11893 | 0.11893 | 0.11893 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43895 | 0.43895 | 0.43895 | 0.0 | 0.50 Other | | 0.0395 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484020 ave 484020 max 484020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484020 Ave neighs/atom = 121.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.353639683596, Press = 2.12041227137965 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12870.679 -12870.679 -13001.842 -13001.842 253.74375 253.74375 65222.027 65222.027 -301.12031 -301.12031 17000 -12873.381 -12873.381 -13005.121 -13005.121 254.86098 254.86098 64924.492 64924.492 1242.8181 1242.8181 Loop time of 87.9912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.442 hours/ns, 11.365 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.314 | 87.314 | 87.314 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078596 | 0.078596 | 0.078596 | 0.0 | 0.09 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.53934 | 0.53934 | 0.53934 | 0.0 | 0.61 Other | | 0.05942 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481760 ave 481760 max 481760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481760 Ave neighs/atom = 120.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.33438708932, Press = 2.48269707913929 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12873.381 -12873.381 -13005.121 -13005.121 254.86098 254.86098 64924.492 64924.492 1242.8181 1242.8181 18000 -12870.849 -12870.849 -13003.629 -13003.629 256.87287 256.87287 65264.737 65264.737 -543.40125 -543.40125 Loop time of 88.1417 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.484 hours/ns, 11.345 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.523 | 87.523 | 87.523 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15956 | 0.15956 | 0.15956 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37963 | 0.37963 | 0.37963 | 0.0 | 0.43 Other | | 0.07955 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 486778 ave 486778 max 486778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486778 Ave neighs/atom = 121.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.412391424513, Press = -1.45424823781929 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12870.849 -12870.849 -13003.629 -13003.629 256.87287 256.87287 65264.737 65264.737 -543.40125 -543.40125 19000 -12870.254 -12870.254 -13002.334 -13002.334 255.51736 255.51736 65185.132 65185.132 -157.6593 -157.6593 Loop time of 84.8493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.018 ns/day, 23.569 hours/ns, 11.786 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.213 | 84.213 | 84.213 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17893 | 0.17893 | 0.17893 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41762 | 0.41762 | 0.41762 | 0.0 | 0.49 Other | | 0.03937 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481498 ave 481498 max 481498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481498 Ave neighs/atom = 120.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.375124835034, Press = 3.40554625647689 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12870.254 -12870.254 -13002.334 -13002.334 255.51736 255.51736 65185.132 65185.132 -157.6593 -157.6593 20000 -12876.054 -12876.054 -13004.453 -13004.453 248.39722 248.39722 65068.181 65068.181 416.69478 416.69478 Loop time of 81.4663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.630 hours/ns, 12.275 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.879 | 80.879 | 80.879 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058545 | 0.058545 | 0.058545 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41932 | 0.41932 | 0.41932 | 0.0 | 0.51 Other | | 0.1092 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481880 ave 481880 max 481880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481880 Ave neighs/atom = 120.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.356483001683, Press = 0.320039330554394 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12876.054 -12876.054 -13004.453 -13004.453 248.39722 248.39722 65068.181 65068.181 416.69478 416.69478 21000 -12868.053 -12868.053 -13001.359 -13001.359 257.89067 257.89067 65261.71 65261.71 -498.34361 -498.34361 Loop time of 82.5988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.944 hours/ns, 12.107 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.868 | 81.868 | 81.868 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11173 | 0.11173 | 0.11173 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55973 | 0.55973 | 0.55973 | 0.0 | 0.68 Other | | 0.05945 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484710 ave 484710 max 484710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484710 Ave neighs/atom = 121.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383890699164, Press = 1.77679500731094 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12868.053 -12868.053 -13001.359 -13001.359 257.89067 257.89067 65261.71 65261.71 -498.34361 -498.34361 22000 -12872.835 -12872.835 -13002.334 -13002.334 250.52432 250.52432 65020.401 65020.401 751.17487 751.17487 Loop time of 80.5284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.369 hours/ns, 12.418 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.931 | 79.931 | 79.931 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058374 | 0.058374 | 0.058374 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47963 | 0.47963 | 0.47963 | 0.0 | 0.60 Other | | 0.05939 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480556 ave 480556 max 480556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480556 Ave neighs/atom = 120.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.349951170238, Press = 2.16083082938349 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12872.835 -12872.835 -13002.334 -13002.334 250.52432 250.52432 65020.401 65020.401 751.17487 751.17487 23000 -12873.67 -12873.67 -13004.547 -13004.547 253.19166 253.19166 65280.32 65280.32 -721.50278 -721.50278 Loop time of 75.4332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.954 hours/ns, 13.257 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.791 | 74.791 | 74.791 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089998 | 0.089998 | 0.089998 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4728 | 0.4728 | 0.4728 | 0.0 | 0.63 Other | | 0.07941 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484504 ave 484504 max 484504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484504 Ave neighs/atom = 121.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.31562275241, Press = -1.31167850600269 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12873.67 -12873.67 -13004.547 -13004.547 253.19166 253.19166 65280.32 65280.32 -721.50278 -721.50278 24000 -12872.169 -12872.169 -13005.284 -13005.284 257.51944 257.51944 65148.753 65148.753 16.73412 16.73412 Loop time of 66.1425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.373 hours/ns, 15.119 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.746 | 65.746 | 65.746 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058421 | 0.058421 | 0.058421 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31889 | 0.31889 | 0.31889 | 0.0 | 0.48 Other | | 0.01931 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 480694 ave 480694 max 480694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480694 Ave neighs/atom = 120.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.332508175222, Press = 2.76780730152721 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12872.169 -12872.169 -13005.284 -13005.284 257.51944 257.51944 65148.753 65148.753 16.73412 16.73412 25000 -12874.747 -12874.747 -13004.875 -13004.875 251.74114 251.74114 65091.419 65091.419 358.00243 358.00243 Loop time of 60.2503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.736 hours/ns, 16.597 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.829 | 59.829 | 59.829 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058656 | 0.058656 | 0.058656 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32285 | 0.32285 | 0.32285 | 0.0 | 0.54 Other | | 0.03928 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 483402 ave 483402 max 483402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483402 Ave neighs/atom = 120.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.34335659016, Press = 0.51488344229408 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12874.747 -12874.747 -13004.875 -13004.875 251.74114 251.74114 65091.419 65091.419 358.00243 358.00243 26000 -12869.978 -12869.978 -13003.779 -13003.779 258.84734 258.84734 65222.36 65222.36 -284.0543 -284.0543 Loop time of 58.6385 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.288 hours/ns, 17.054 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.121 | 58.121 | 58.121 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07877 | 0.07877 | 0.07877 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41957 | 0.41957 | 0.41957 | 0.0 | 0.72 Other | | 0.01942 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 484540 ave 484540 max 484540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484540 Ave neighs/atom = 121.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.312484152575, Press = 1.28070079778836 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12869.978 -12869.978 -13003.779 -13003.779 258.84734 258.84734 65222.36 6166 65531.78 65531.78 -37.74923 -37.74923 27000 -12784.672 -12784.672 -12959.556 -12959.556 338.32352 338.32352 65574.095 65574.095 -83.335799 -83.335799 Loop time of 50.4656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.712 ns/day, 14.018 hours/ns, 19.815 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.051 | 50.051 | 50.051 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068922 | 0.068922 | 0.068922 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27588 | 0.27588 | 0.27588 | 0.0 | 0.55 Other | | 0.06953 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471980 ave 471980 max 471980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471980 Ave neighs/atom = 117.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.301389976091, Press = -0.507037340110519 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12784.672 -12784.672 -12959.556 -12959.556 338.32352 338.32352 65574.095 65574.095 -83.335799 -83.335799 28000 -12789.688 -12789.688 -12959.921 -12959.921 329.32836 329.32836 65547.331 65547.331 107.72624 107.72624 Loop time of 59.237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.455 hours/ns, 16.881 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.754 | 58.754 | 58.754 | 0.0 | 99.18 Neigh | 0.053039 | 0.053039 | 0.053039 | 0.0 | 0.09 Comm | 0.12195 | 0.12195 | 0.12195 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24867 | 0.24867 | 0.24867 | 0.0 | 0.42 Other | | 0.05916 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472272 ave 472272 max 472272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472272 Ave neighs/atom = 118.068 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 333.243136962161, Press = 0.5640535575725 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12789.688 -12789.688 -12959.921 -12959.921 329.32836 329.32836 65547.331 65547.331 107.72624 107.72624 29000 -12785.801 -12785.801 -12957.975 -12957.975 333.08112 333.08112 65559.283 65559.283 96.241737 96.241737 Loop time of 62.9085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.373 ns/day, 17.475 hours/ns, 15.896 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.31 | 62.31 | 62.31 | 0.0 | 99.05 Neigh | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.19 Comm | 0.059736 | 0.059736 | 0.059736 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37824 | 0.37824 | 0.37824 | 0.0 | 0.60 Other | | 0.03961 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472088 ave 472088 max 472088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472088 Ave neighs/atom = 118.022 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.166323985897, Press = 0.460288069710295 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12785.801 -12785.801 -12957.975 -12957.975 333.08112 333.08112 65559.283 65559.283 96.241737 96.241737 30000 -12791.675 -12791.675 -12961.425 -12961.425 328.39374 328.39374 65578.416 65578.416 -169.28967 -169.28967 Loop time of 59.8897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.636 hours/ns, 16.697 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.442 | 59.442 | 59.442 | 0.0 | 99.25 Neigh | 0.049896 | 0.049896 | 0.049896 | 0.0 | 0.08 Comm | 0.060023 | 0.060023 | 0.060023 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27856 | 0.27856 | 0.27856 | 0.0 | 0.47 Other | | 0.05917 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471268 ave 471268 max 471268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471268 Ave neighs/atom = 117.817 Neighbor list builds = 2 Dangerous builds = 0 65564.1699839258 LAMMPS calculation completed